Information card for entry 4035310

Structure parameters

• Formula: C22 H16 N2 O3
• Calculated formula: C22 H16 N2 O3
• SMILES: O=C(c1n[nH]c2ccccc12)c1ccccc1C(=O)c1ccc(OC)cc1
• Title of publication: Acid-Promoted Bicyclization of Diaryl Alkynes: Synthesis of 2 H-Indazoles with in Situ Generated Diazonium Salt as Nitrogen Source.
• Authors of publication: Zhang, Cheng; Chang, Sailan; Dong, Shanliang; Qiu, Lihua; Xu, Xinfang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9125 - 9136
• a: 11.5098 ± 0.0011 Å
• b: 7.8907 ± 0.0008 Å
• c: 18.8395 ± 0.0017 Å
• α: 90°
• β: 93.993 ± 0.009°
• γ: 90°
• Cell volume: 1706.9 ± 0.3 ų
• Cell temperature: 295.66 ± 0.1 K
• Ambient diffraction temperature: 295.66 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No